The D alton quantum chemistry program system
Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …
Multireference approaches for excited states of molecules
Understanding the properties of electronically excited states is a challenging task that
becomes increasingly important for numerous applications in chemistry, molecular physics …
becomes increasingly important for numerous applications in chemistry, molecular physics …
Coupled-cluster techniques for computational chemistry: The CFOUR program package
An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …
outline of the evolution of the program since its inception in 1989, a comprehensive …
CC2 excitation energy calculations on large molecules using the resolution of the identity approximation
C Hättig, F Weigend - The Journal of Chemical Physics, 2000 - pubs.aip.org
A new implementation of the approximate coupled cluster singles and doubles method CC2
is reported, which is suitable for large scale integral-direct calculations. It employs the …
is reported, which is suitable for large scale integral-direct calculations. It employs the …
Recent advances in wave function-based methods of molecular-property calculations
Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
investigations in which electromagnetic radiation is applied to a molecule and the scattering …
An introduction to coupled cluster theory for computational chemists
Since its introduction into quantum chemistry in the late 1960s by Cizek and Paldusf “3
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
coupled cluster theory has emerged as perhaps the most reliable, yet computationally …
A mountaineering strategy to excited states: Highly accurate reference energies and benchmarks
Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
Response functions from Fourier component variational perturbation theory applied to a time‐averaged quasienergy
O Christiansen, P Jørgensen… - International Journal of …, 1998 - Wiley Online Library
It is demonstrated that frequency‐dependent response functions can conveniently be
derived from the time‐averaged quasienergy. The variational criteria for the quasienergy …
derived from the time‐averaged quasienergy. The variational criteria for the quasienergy …
Reference energies for intramolecular charge-transfer excitations
With the aim of completing our previous efforts devoted to local and Rydberg transitions in
organic compounds, we provide a series of highly accurate vertical transition energies for …
organic compounds, we provide a series of highly accurate vertical transition energies for …